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Also known as: 1334513-02-8, Propan-2-yl (2s)-2-{[(s)-pentafluorophenoxy(phenoxy)phosphoryl]amino}propanoate, Schembl2510990, Amy4182, N-((s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl)-l-alanine 1-methylethyl ester, N-[(s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-l-alanine1-methylethylester
Molecular Formula
C18H17F5NO5P
Molecular Weight
453.3  g/mol
InChI Key
MIILDBHEJQLACD-ZJPIPACBSA-N

CAS 1334513-02-8
1 2D Structure

CAS 1334513-02-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
2.1.2 InChI
InChI=1S/C18H17F5NO5P/c1-9(2)27-18(25)10(3)24-30(26,28-11-7-5-4-6-8-11)29-17-15(22)13(20)12(19)14(21)16(17)23/h4-10H,1-3H3,(H,24,26)/t10-,30-/m0/s1
2.1.3 InChI Key
MIILDBHEJQLACD-ZJPIPACBSA-N
2.1.4 Canonical SMILES
CC(C)OC(=O)C(C)NP(=O)(OC1=CC=CC=C1)OC2=C(C(=C(C(=C2F)F)F)F)F
2.1.5 Isomeric SMILES
C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC1=CC=CC=C1)OC2=C(C(=C(C(=C2F)F)F)F)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1334513-02-8

2. Propan-2-yl (2s)-2-{[(s)-pentafluorophenoxy(phenoxy)phosphoryl]amino}propanoate

3. Schembl2510990

4. Amy4182

5. N-((s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl)-l-alanine 1-methylethyl Ester

6. N-[(s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-l-alanine1-methylethylester

7. Dtxsid301019342

8. Cs-b0630

9. Isopropyl ((s)-(perfluorophenoxy)(phenoxy)phosphoryl)-l-alaninate

10. Zinc95080021

11. Akos025286071

12. Propan-2-yl (2s)-2-{[(s)-

13. Pb11574

14. Pb35955

15. Hy-59121

16. Pentafluorophenoxy(phenoxy)phosphoryl]amino}propanoate

17. Propan-2-yl (2s)-2-[[(2,3,4,5,6-pentafluorophenoxy)-

18. Isopropyl N-[(s)-(pentafluorophenoxy)(phenoxy)phosphoryl]-l-alaninate

19. (s)-isopropyl 2-(((s)-(perfluorophenoxy)(phenoxy)phosphoryl)-amino)propanoate

20. L-alanine, N-[(s)-(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphinyl]-, 1-methylethyl Ester

2.3 Create Date
2011-11-07
3 Chemical and Physical Properties
Molecular Weight 453.3 g/mol
Molecular Formula C18H17F5NO5P
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass453.07645045 g/mol
Monoisotopic Mass453.07645045 g/mol
Topological Polar Surface Area73.9 Ų
Heavy Atom Count30
Formal Charge0
Complexity608
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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AMWC Asia-TDAC
Not Confirmed

N-((s)-(2,3,4,5,6-Pentafluorophenoxy) phenoxyphosp...

CAS Number : 1334513-02-8

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About the Company : TEXLAB INDUSTRIES was established in 1971, manufacturing & trading related business. TEXLAB INDUSTRIES - company launched by Late Shree AMBALAL MISTRY for local and global region with t...

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